18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

C41H76IN6O13S- — CID 177209274

About 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (PubChem CID 177209274) has the molecular formula C41H76IN6O13S- and a molecular weight of 1020.06 g/mol. Its IUPAC name is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 177209274
• Molecular Formula: C41H76IN6O13S-
• Molecular Weight: 1020.06 g/mol
• Exact Mass: 1019.42
• IUPAC Name: 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
• SMILES: N[I-]C(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NS
• InChI: InChI=1S/C41H76IN6O13S/c43-42-40(55)33(48-62)17-15-16-22-44-37(51)31-60-29-28-59-26-24-46-38(52)32-61-30-27-58-25-23-45-35(49)21-20-34(41(56)57)47-36(50)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-39(53)54/h33-34,48,62H,1-32,43H2,(H,44,51)(H,45,49)(H,46,52)(H,47,50)(H,53,54)(H,56,57)/q-1/t33-,34-/m0/s1
• InChIKey: LFTXLEJJLKKHIB-HEVIKAOCSA-N
• XLogP: -0.46
• TPSA: 283.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.06
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid (CID 177209274) is 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is N[I-]C(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NS.

What is the InChIKey of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

The InChIKey is LFTXLEJJLKKHIB-HEVIKAOCSA-N. The full InChI is InChI=1S/C41H76IN6O13S/c43-42-40(55)33(48-62)17-15-16-22-44-37(51)31-60-29-28-59-26-24-46-38(52)32-61-30-27-58-25-23-45-35(49)21-20-34(41(56)57)47-36(50)18-13-11-9-7-5-3-1-2-4-6-8-10-12-14-19-39(53)54/h33-34,48,62H,1-32,43H2,(H,44,51)(H,45,49)(H,46,52)(H,47,50)(H,53,54)(H,56,57)/q-1/t33-,34-/m0/s1.

What are the key properties of 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1020.06 g/mol, XLogP of -0.46, 46 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(5S)-6-aminoiodanuidyl-6-oxo-5-(sulfanylamino)hexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 177209274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).